N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide

C13H14N4O4S — CID 56792645

IUPACN-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1nonc1CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O4S/c1-8-12(16-21-15-8)7-14-13(18)9(2)22-11-5-3-10(4-6-11)17(19)20/h3-6,9H,7H2,1-2H3,(H,14,18)
InChIKeyVUHSRQHNURUESS-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.08
Rot. Bonds6

About N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 56792645) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID56792645
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1nonc1CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O4S/c1-8-12(16-21-15-8)7-14-13(18)9(2)22-11-5-3-10(4-6-11)17(19)20/h3-6,9H,7H2,1-2H3,(H,14,18)
InChIKeyVUHSRQHNURUESS-UHFFFAOYSA-N
XLogP2.08
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2S)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969587
(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969591
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174996

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 56792645) is N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide is Cc1nonc1CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is VUHSRQHNURUESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-8-12(16-21-15-8)7-14-13(18)9(2)22-11-5-3-10(4-6-11)17(19)20/h3-6,9H,7H2,1-2H3,(H,14,18).
What are the key properties of N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 322.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 56792645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).